3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one

C20H15N3OS2 — CID 135405701

IUPAC3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=NN=C2c2ccccc2)c(S)n1Cc1ccccc1
InChIInChI=1S/C20H15N3OS2/c24-20-23(13-14-7-3-1-4-8-14)19(25)17(26-20)11-16-12-21-22-18(16)15-9-5-2-6-10-15/h1-12,25H,13H2
InChIKeySZWLIVRNEWNPRF-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.12
Rot. Bonds4

About 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one

3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one (PubChem CID 135405701) has the molecular formula C20H15N3OS2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one
PubChem CID135405701
Molecular FormulaC20H15N3OS2
Molecular Weight377.49 g/mol
Exact Mass377.07
IUPAC Name3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=NN=C2c2ccccc2)c(S)n1Cc1ccccc1
InChIInChI=1S/C20H15N3OS2/c24-20-23(13-14-7-3-1-4-8-14)19(25)17(26-20)11-16-12-21-22-18(16)15-9-5-2-6-10-15/h1-12,25H,13H2
InChIKeySZWLIVRNEWNPRF-UHFFFAOYSA-N
XLogP4.12
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one?
The IUPAC name of 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one (CID 135405701) is 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one?
The canonical SMILES for 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one is O=c1sc(C=C2C=NN=C2c2ccccc2)c(S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one?
The InChIKey is SZWLIVRNEWNPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS2/c24-20-23(13-14-7-3-1-4-8-14)19(25)17(26-20)11-16-12-21-22-18(16)15-9-5-2-6-10-15/h1-12,25H,13H2.
What are the key properties of 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one?
3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one has a molecular weight of 377.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-1,3-thiazol-2-one is sourced from PubChem (CID 135405701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).